3-(2-cyanopropan-2-yl)indole-1,5-dicarboxylic acid

C14H12N2O4 — CID 91392327

IUPAC3-(2-cyanopropan-2-yl)indole-1,5-dicarboxylic acid
SMILESCC(C)(C#N)c1cn(C(=O)O)c2ccc(C(=O)O)cc12
InChIInChI=1S/C14H12N2O4/c1-14(2,7-15)10-6-16(13(19)20)11-4-3-8(12(17)18)5-9(10)11/h3-6H,1-2H3,(H,17,18)(H,19,20)
InChIKeyXBWLWPKWVZMWRN-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.67
Rot. Bonds2

About 3-(2-cyanopropan-2-yl)indole-1,5-dicarboxylic acid

3-(2-cyanopropan-2-yl)indole-1,5-dicarboxylic acid (PubChem CID 91392327) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)indole-1,5-dicarboxylic acid.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)indole-1,5-dicarboxylic acid
PubChem CID91392327
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name3-(2-cyanopropan-2-yl)indole-1,5-dicarboxylic acid
SMILESCC(C)(C#N)c1cn(C(=O)O)c2ccc(C(=O)O)cc12
InChIInChI=1S/C14H12N2O4/c1-14(2,7-15)10-6-16(13(19)20)11-4-3-8(12(17)18)5-9(10)11/h3-6H,1-2H3,(H,17,18)(H,19,20)
InChIKeyXBWLWPKWVZMWRN-UHFFFAOYSA-N
XLogP2.67
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)indole-1,5-dicarboxylic acid?
The IUPAC name of 3-(2-cyanopropan-2-yl)indole-1,5-dicarboxylic acid (CID 91392327) is 3-(2-cyanopropan-2-yl)indole-1,5-dicarboxylic acid.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)indole-1,5-dicarboxylic acid?
The canonical SMILES for 3-(2-cyanopropan-2-yl)indole-1,5-dicarboxylic acid is CC(C)(C#N)c1cn(C(=O)O)c2ccc(C(=O)O)cc12.
What is the InChIKey of 3-(2-cyanopropan-2-yl)indole-1,5-dicarboxylic acid?
The InChIKey is XBWLWPKWVZMWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-14(2,7-15)10-6-16(13(19)20)11-4-3-8(12(17)18)5-9(10)11/h3-6H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-(2-cyanopropan-2-yl)indole-1,5-dicarboxylic acid?
3-(2-cyanopropan-2-yl)indole-1,5-dicarboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)indole-1,5-dicarboxylic acid is sourced from PubChem (CID 91392327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).